N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide

C36H47ClN4O5S — CID 163564822

About N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide

N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide (PubChem CID 163564822) has the molecular formula C36H47ClN4O5S and a molecular weight of 683.32 g/mol. Its IUPAC name is N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide.

Molecular Properties

• Compound Name: N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide
• PubChem CID: 163564822
• Molecular Formula: C36H47ClN4O5S
• Molecular Weight: 683.32 g/mol
• Exact Mass: 682.30
• IUPAC Name: N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide
• SMILES: CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCN(C)C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@H]1c2ccc(Cl)cc2CCCC1O3
• InChI: InChI=1S/C36H47ClN4O5S/c1-40(2)18-17-35(42)38-47(44)19-6-4-5-9-32(45-3)29-14-11-26(29)22-41-23-30-28-15-13-27(37)20-24(28)8-7-10-33(30)46-34-16-12-25(21-31(34)41)36(43)39-47/h5,9,12-13,15-16,20-21,26,29-30,32-33H,4,6-8,10-11,14,17-19,22-23H2,1-3H3,(H,38,39,42,43,44)/b9-5+/t26-,29+,30+,32-,33?,47?/m0/s1
• InChIKey: FUHVAOAZXMJSGD-QELIGWEUSA-N
• XLogP: 6.01
• TPSA: 100.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.32
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide?

The IUPAC name of N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide (CID 163564822) is N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide.

What is the SMILES notation for N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide?

The canonical SMILES for N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide is CO[C@H]1/C=C/CCCS(=O)(NC(=O)CCN(C)C)=NC(=O)c2ccc3c(c2)N(C[C@@H]2CC[C@H]21)C[C@@H]1c2ccc(Cl)cc2CCCC1O3.

What is the InChIKey of N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide?

The InChIKey is FUHVAOAZXMJSGD-QELIGWEUSA-N. The full InChI is InChI=1S/C36H47ClN4O5S/c1-40(2)18-17-35(42)38-47(44)19-6-4-5-9-32(45-3)29-14-11-26(29)22-41-23-30-28-15-13-27(37)20-24(28)8-7-10-33(30)46-34-16-12-25(21-31(34)41)36(43)39-47/h5,9,12-13,15-16,20-21,26,29-30,32-33H,4,6-8,10-11,14,17-19,22-23H2,1-3H3,(H,38,39,42,43,44)/b9-5+/t26-,29+,30+,32-,33?,47?/m0/s1.

What are the key properties of N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide?

N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide has a molecular weight of 683.32 g/mol, XLogP of 6.01, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,25E,27S,28R,31R)-7-chloro-27-methoxy-19,21-dioxo-14-oxa-21λ6-thia-1,20-diazahexacyclo[16.14.2.03,13.04,9.015,33.028,31]tetratriaconta-4(9),5,7,15(33),16,18(34),20,25-octaen-21-yl]-3-(dimethylamino)propanamide is sourced from PubChem (CID 163564822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).